Ro 61-8048 - ≥98%(HPLC) , CAS No.199666-03-0

CAS: 199666-03-0 Cat. No.: R168334 Fórmula: C₁₇H₁₅N₃O₆S₂ Peso molecular: 421.45 Número CE: 694-353-3 PubChem CID: 5282337

GRADE & PURITY ≥98%(HPLC)

Synonyms

HB0556 | Ro 61-8048, >=98% (HPLC) | EX-A805 | Ro-61-8048 | Ro61-8048 | DTXSID20415218 | Ro 61-8048 | 3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide | FT-0700256 | A899508 | C17H15N3O6S2 | SB19626 | NDPBMCKQJOZAQX-UHFFFAOYSA-N | 3,4-Dime

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Product Application：

Ro 61-8048 has been used as a kynurenine 3-monooxygenase (KMO) inhibitor to study its effects on nicotinamide adenine dinucleotide (NAD+) concentration in hepatocytes of mice.

Specifications

Sinónimos

HB0556 | Ro 61-8048, >=98% (HPLC) | EX-A805 | Ro-61-8048 | Ro61-8048 | DTXSID20415218 | Ro 61-8048 | 3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide | FT-0700256 | A899508 | C17H15N3O6S2 | SB19626 | NDPBMCKQJOZAQX-UHFFFAOYSA-N | 3,4-Dime

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Potent and competitive kynurenine 3-hydroxylase inhibitor (IC 50 = 37 nM). Shows antidystonic, anticonvulsant and neuroprotective effects in vivo. Orally active.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

504763418

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763418

Sorrisos canónicos

COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC

IUPAC Name

3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

InChIKey

NDPBMCKQJOZAQX-UHFFFAOYSA-N

INCHI

1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)

SMILES isoméricas

COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC

WGK Alemanha

3

PubChem CID

5282337

Peso molecular

421.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Dimethoxybenzenes Benzenesulfonyl compounds Nitrobenzenes Phenoxy compounds Anisoles Nitroaromatic compounds 2,4-disubstituted thiazoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Phenoxy compound - Methoxybenzene - Phenol ether - Nitroaromatic compound - Anisole - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Organosulfonic acid amide - Sulfonyl - Thiazole - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Azole - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Ether - Azacycle - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: C-nitro compound

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

KMO Tchem Kynurenine 3-monooxygenase (3 Activities)

Discover Target: KMO

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KMO Tchem Kynurenine 3-monooxygenase (379 Activities)

Discover Target: KMO

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver (3974 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsome (341 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 421.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 421.04 Da
• Monoisotopic Mass: 421.04 Da
• Topological Polar Surface Area: 160.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 638.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 199666-03-0, the molecular formula is C17H15N3O6S2, and the molecular weight is 421.45 g/mol. InChIKey NDPBMCKQJOZAQX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.